MMsINC Database Search


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MMsINC code: MMs00592016

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(cc1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H13NO6/c1-10-3-4-12(9-14(10)17(20)21)16(19)23-13-7-5-11(6-8-13)15(18)22-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.076 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.83137	SlogP: 2.90902	Reactive groups: 0

Topological Properties
Globularity: 0.0374191	Sterimol/B1: 3.07426	Sterimol/B2: 3.33474	Sterimol/B3: 3.88579
Sterimol/B4: 5.3191	Sterimol/L: 18.1216

Surface and Volume Properties
Accessible surface: 555.825	Positive charged surface: 303.425	Negative charged surface: 252.4	Volume: 280
Hydrophobic surface: 410.372	Hydrophilic surface: 145.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.